(3aS,5aS,9aS)-2-phenyl-3a,4,5,5a,6,7-hexahydro-3H-indeno[1,7a-c]pyrrol-1-one

C17H19NO — CID 23629147

IUPAC(3aS,5aS,9aS)-2-phenyl-3a,4,5,5a,6,7-hexahydro-3H-indeno[1,7a-c]pyrrol-1-one
SMILESO=C1N(c2ccccc2)C[C@H]2CC[C@@H]3CCC=C[C@@]132
InChIInChI=1S/C17H19NO/c19-16-17-11-5-4-6-13(17)9-10-14(17)12-18(16)15-7-2-1-3-8-15/h1-3,5,7-8,11,13-14H,4,6,9-10,12H2/t13-,14+,17+/m0/s1
InChIKeyGPAQIIBJANKWTJ-JJRVBVJISA-N
MW253.35 g/mol
LogP3.40
Rot. Bonds1

About (3aS,5aS,9aS)-2-phenyl-3a,4,5,5a,6,7-hexahydro-3H-indeno[1,7a-c]pyrrol-1-one

(3aS,5aS,9aS)-2-phenyl-3a,4,5,5a,6,7-hexahydro-3H-indeno[1,7a-c]pyrrol-1-one (PubChem CID 23629147) has the molecular formula C17H19NO and a molecular weight of 253.35 g/mol. Its IUPAC name is (3aS,5aS,9aS)-2-phenyl-3a,4,5,5a,6,7-hexahydro-3H-indeno[1,7a-c]pyrrol-1-one.

Molecular Properties

Compound Name(3aS,5aS,9aS)-2-phenyl-3a,4,5,5a,6,7-hexahydro-3H-indeno[1,7a-c]pyrrol-1-one
PubChem CID23629147
Molecular FormulaC17H19NO
Molecular Weight253.35 g/mol
Exact Mass253.15
IUPAC Name(3aS,5aS,9aS)-2-phenyl-3a,4,5,5a,6,7-hexahydro-3H-indeno[1,7a-c]pyrrol-1-one
SMILESO=C1N(c2ccccc2)C[C@H]2CC[C@@H]3CCC=C[C@@]132
InChIInChI=1S/C17H19NO/c19-16-17-11-5-4-6-13(17)9-10-14(17)12-18(16)15-7-2-1-3-8-15/h1-3,5,7-8,11,13-14H,4,6,9-10,12H2/t13-,14+,17+/m0/s1
InChIKeyGPAQIIBJANKWTJ-JJRVBVJISA-N
XLogP3.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aS,9aS)-2-phenyl-3a,4,5,5a,6,7-hexahydro-3H-indeno[1,7a-c]pyrrol-1-one?
The IUPAC name of (3aS,5aS,9aS)-2-phenyl-3a,4,5,5a,6,7-hexahydro-3H-indeno[1,7a-c]pyrrol-1-one (CID 23629147) is (3aS,5aS,9aS)-2-phenyl-3a,4,5,5a,6,7-hexahydro-3H-indeno[1,7a-c]pyrrol-1-one.
What is the SMILES notation for (3aS,5aS,9aS)-2-phenyl-3a,4,5,5a,6,7-hexahydro-3H-indeno[1,7a-c]pyrrol-1-one?
The canonical SMILES for (3aS,5aS,9aS)-2-phenyl-3a,4,5,5a,6,7-hexahydro-3H-indeno[1,7a-c]pyrrol-1-one is O=C1N(c2ccccc2)C[C@H]2CC[C@@H]3CCC=C[C@@]132.
What is the InChIKey of (3aS,5aS,9aS)-2-phenyl-3a,4,5,5a,6,7-hexahydro-3H-indeno[1,7a-c]pyrrol-1-one?
The InChIKey is GPAQIIBJANKWTJ-JJRVBVJISA-N. The full InChI is InChI=1S/C17H19NO/c19-16-17-11-5-4-6-13(17)9-10-14(17)12-18(16)15-7-2-1-3-8-15/h1-3,5,7-8,11,13-14H,4,6,9-10,12H2/t13-,14+,17+/m0/s1.
What are the key properties of (3aS,5aS,9aS)-2-phenyl-3a,4,5,5a,6,7-hexahydro-3H-indeno[1,7a-c]pyrrol-1-one?
(3aS,5aS,9aS)-2-phenyl-3a,4,5,5a,6,7-hexahydro-3H-indeno[1,7a-c]pyrrol-1-one has a molecular weight of 253.35 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aS,9aS)-2-phenyl-3a,4,5,5a,6,7-hexahydro-3H-indeno[1,7a-c]pyrrol-1-one is sourced from PubChem (CID 23629147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).